logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01664616

 MMsINC code: MMs02300835
Type: Neutral
Formula: C17H19NO3
SMILES:   Oc1cc(C)c(\N=C\c2ccc(O)cc2O)cc1C(C)C
InChI:   InChI=1/C17H19NO3/c1-10(2)14-8-15(11(3)6-17(14)21)18-9-12-4-5-13(19)7-16(12)20/h4-10,19-21H,1-3H3/b18-9+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=74.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -3.57515  SlogP: 3.98582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800227  Sterimol/B1: 2.19619  Sterimol/B2: 2.95371  Sterimol/B3: 4.21924
  Sterimol/B4: 8.03643  Sterimol/L: 15.203 
 
 Surface and Volume Properties
  Accessible surface: 540.257  Positive charged surface: 359.524  Negative charged surface: 180.733  Volume: 285.75
  Hydrophobic surface: 364.768  Hydrophilic surface: 175.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.